#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:51:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179493 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4339033
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Lu, Wen-Guan'
'Jiang, Long'
'Zhou, Hong-Cai'
'Lu, Tong-Bu'
_publ_section_title
;
 3D porous metal-organic framework exhibiting selective adsorption of
 water over organic solvents.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5835
_journal_page_last               5837
_journal_paper_doi               10.1021/ic7004908
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H54 N12 O31 Zn6'
_chemical_formula_weight         1447.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.013(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.690(3)
_cell_length_b                   17.998(4)
_cell_length_c                   14.173(3)
_cell_measurement_reflns_used    2645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.25
_cell_volume                     2783.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12924
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.7423
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3192
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7004908-file003.cif
_cod_data_source_block           051112am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2783.7(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4339033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O5W O 0.555(4) 0.614(3) 0.093(3) 0.210(18) Uani 0.30 1 d PU
Zn3 Zn 0.06341(7) 0.83342(4) 0.88666(6) 0.0308(2) Uani 1 1 d .
N4 N 0.0457(5) 0.7585(3) 0.7819(4) 0.0332(14) Uani 1 1 d .
O9 O 0.1324(4) 0.7935(3) 1.0222(3) 0.0377(12) Uani 1 1 d D
H9A H 0.0875 0.7549 1.0160 0.057 Uiso 1 1 d R
O8 O -0.1291(4) 0.7912(3) 0.8499(4) 0.0384(13) Uani 1 1 d .
C9 C -0.0574(6) 0.7147(4) 0.7510(5) 0.0283(16) Uani 1 1 d .
C8 C 0.1200(6) 0.7284(4) 0.7393(6) 0.043(2) Uani 1 1 d D
H8 H 0.1965 0.7478 0.7469 0.052 Uiso 1 1 calc R
Zn2 Zn -0.34906(7) 0.64486(4) 0.63875(6) 0.0285(2) Uani 1 1 d .
Zn1 Zn 0.12815(7) 0.59419(4) 0.60588(6) 0.0301(2) Uani 1 1 d .
O6 O -0.2074(4) 0.5766(3) 0.6431(4) 0.0434(14) Uani 1 1 d .
O5 O -0.0486(4) 0.5509(3) 0.5993(4) 0.0379(13) Uani 1 1 d .
O1 O 0.1908(4) 0.4928(3) 0.6432(4) 0.0358(12) Uani 1 1 d .
N2 N 0.5515(5) 0.5531(3) 0.6307(4) 0.0282(13) Uani 1 1 d .
O7 O -0.2591(4) 0.7065(3) 0.7592(3) 0.0336(12) Uani 1 1 d .
O3 O 0.2920(4) 0.6505(3) 0.6417(4) 0.0438(14) Uani 1 1 d D
O4 O 0.4766(4) 0.6862(3) 0.6534(4) 0.0398(13) Uani 1 1 d .
N3 N 0.0742(5) 0.6682(3) 0.6853(5) 0.0330(15) Uani 1 1 d .
N5 N 0.0657(5) 0.6114(3) 0.4531(4) 0.0316(14) Uani 1 1 d .
H5A H 0.0088 0.5756 0.4246 0.038 Uiso 1 1 calc R
C6 C -0.1047(6) 0.5916(4) 0.6391(5) 0.0298(16) Uani 1 1 d .
C7 C -0.0382(5) 0.6586(4) 0.6903(5) 0.0257(15) Uani 1 1 d .
C5 C 0.3975(6) 0.6362(4) 0.6444(5) 0.0292(16) Uani 1 1 d .
C4 C 0.4371(5) 0.5589(4) 0.6347(5) 0.0238(15) Uani 1 1 d .
C11 C 0.1607(6) 0.6041(4) 0.4082(5) 0.0349(17) Uani 1 1 d .
H11A H 0.1983 0.5555 0.4248 0.042 Uiso 1 1 calc R
H11B H 0.2238 0.6410 0.4382 0.042 Uiso 1 1 calc R
C10 C -0.1543(6) 0.7387(4) 0.7891(5) 0.0287(16) Uani 1 1 d .
C3 C 0.5699(6) 0.4814(4) 0.6228(5) 0.0349(18) Uani 1 1 d .
H3 H 0.6417 0.4619 0.6187 0.042 Uiso 1 1 calc R
C14 C 0.0030(7) 0.6843(4) 0.4217(7) 0.050(2) Uani 1 1 d .
H14A H 0.0605 0.7240 0.4523 0.060 Uiso 1 1 calc R
H14B H -0.0639 0.6881 0.4467 0.060 Uiso 1 1 calc R
C12 C 0.1134(7) 0.6135(5) 0.2965(6) 0.049(2) Uani 1 1 d .
H12A H 0.1808 0.6102 0.2720 0.059 Uiso 1 1 calc R
H12B H 0.0560 0.5739 0.2653 0.059 Uiso 1 1 calc R
C13 C -0.0465(8) 0.6944(6) 0.3086(8) 0.072(3) Uani 1 1 d .
H13A H -0.1105 0.6581 0.2780 0.086 Uiso 1 1 calc R
H13B H -0.0820 0.7436 0.2920 0.086 Uiso 1 1 calc R
N6 N 0.0524(6) 0.6852(4) 0.2681(6) 0.061(2) Uani 1 1 d .
H6A H 0.0210 0.6888 0.2003 0.074 Uiso 1 1 calc R
H6B H 0.1077 0.7218 0.2918 0.074 Uiso 1 1 calc R
O2 O 0.2727(4) 0.3853(3) 0.6315(4) 0.0384(12) Uani 1 1 d .
N1 N 0.4751(5) 0.4402(3) 0.6213(4) 0.0294(13) Uani 1 1 d .
C1 C 0.2759(6) 0.4538(4) 0.6351(5) 0.0289(16) Uani 1 1 d .
C2 C 0.3892(6) 0.4882(3) 0.6288(5) 0.0232(14) Uani 1 1 d .
O1W O 0.9962(8) 0.6691(4) 0.0490(5) 0.104(3) Uani 1 1 d DU
H1A H 0.9199 0.6795 0.0342 0.125 Uiso 1 1 d RD
H1B H 1.0004 0.6281 0.0189 0.125 Uiso 1 1 d RD
O2W O 0.3159(9) 0.6844(6) 0.0210(9) 0.195(5) Uani 1 1 d DU
H2A H 0.2842 0.6499 -0.0243 0.233 Uiso 1 1 d RD
H2B H 0.2591 0.7186 0.0215 0.233 Uiso 1 1 d RD
O3W O 0.2629(11) 0.8003(5) 0.5624(8) 0.211(6) Uani 1 1 d DU
H3A H 0.2357 0.8050 0.4975 0.253 Uiso 1 1 d RD
H3B H 0.2542 0.7527 0.5785 0.253 Uiso 1 1 d RD
O4W O 0.387(3) 0.612(2) 0.893(2) 0.188(12) Uani 0.40 1 d PU
O6W O 0.162(4) 0.852(2) 0.422(3) 0.14(2) Uani 0.22 1 d PDU
O7W O -0.216(3) 0.528(2) -0.146(2) 0.225(14) Uani 0.45 1 d PU
O7W' O -0.104(4) 0.552(2) -0.119(3) 0.183(14) Uani 0.35 1 d PU
O8W O 0.151(5) 0.561(3) 0.003(4) 0.20(2) Uani 0.30 1 d PU
O8W' O 0.046(4) 0.542(2) -0.043(3) 0.206(14) Uani 0.40 1 d PU
O9W O 0.828(2) 0.5186(15) 0.1555(17) 0.222(10) Uani 0.65 1 d PU
O9W' O 0.804(7) 0.451(5) 0.132(6) 0.24(3) Uani 0.23 1 d PU
O6W' O 0.108(5) 0.882(3) 0.400(4) 0.139(19) Uani 0.20 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 Zn3 N4 112.9(2) . .
O9 Zn3 N1 115.1(2) . 2_556
N4 Zn3 N1 131.9(2) . 2_556
O9 Zn3 O2 101.6(2) . 2_556
N4 Zn3 O2 93.6(2) . 2_556
N1 Zn3 O2 76.87(19) 2_556 2_556
O9 Zn3 O8 97.48(19) . .
N4 Zn3 O8 76.54(19) . .
N1 Zn3 O8 97.3(2) 2_556 .
O2 Zn3 O8 160.77(19) 2_556 .
C8 N4 C9 105.1(5) . .
C8 N4 Zn3 135.4(5) . .
C9 N4 Zn3 118.6(4) . .
Zn3 O9 Zn2 120.9(2) . 4_676
C10 O8 Zn3 112.7(4) . .
N4 C9 C7 107.2(5) . .
N4 C9 C10 114.4(6) . .
C7 C9 C10 138.4(6) . .
N3 C8 N4 113.6(6) . .
O9 Zn2 O7 106.0(2) 4_575 .
O9 Zn2 N2 122.6(2) 4_575 1_455
O7 Zn2 N2 128.8(2) . 1_455
O9 Zn2 O6 102.2(2) 4_575 .
O7 Zn2 O6 97.83(19) . .
N2 Zn2 O6 87.3(2) 1_455 .
O9 Zn2 O4 93.5(2) 4_575 1_455
O7 Zn2 O4 87.36(18) . 1_455
N2 Zn2 O4 75.57(19) 1_455 1_455
O6 Zn2 O4 161.29(19) . 1_455
O1 Zn1 N3 129.3(2) . .
O1 Zn1 N5 112.5(2) . .
N3 Zn1 N5 115.6(2) . .
O1 Zn1 O3 99.57(19) . .
N3 Zn1 O3 89.2(2) . .
N5 Zn1 O3 97.7(2) . .
O1 Zn1 O5 86.33(18) . .
N3 Zn1 O5 77.0(2) . .
N5 Zn1 O5 92.0(2) . .
O3 Zn1 O5 165.62(19) . .
C6 O6 Zn2 130.4(5) . .
C6 O5 Zn1 114.6(4) . .
C1 O1 Zn1 136.4(4) . .
C3 N2 C4 105.7(5) . .
C3 N2 Zn2 134.7(4) . 1_655
C4 N2 Zn2 119.6(4) . 1_655
C10 O7 Zn2 133.1(4) . .
C5 O3 Zn1 136.6(4) . .
C5 O4 Zn2 114.2(4) . 1_655
C8 N3 C7 105.9(5) . .
C8 N3 Zn1 137.0(4) . .
C7 N3 Zn1 117.1(4) . .
C11 N5 C14 108.4(5) . .
C11 N5 Zn1 113.9(4) . .
C14 N5 Zn1 113.5(5) . .
O5 C6 O6 124.2(6) . .
O5 C6 C7 115.7(5) . .
O6 C6 C7 119.9(6) . .
N3 C7 C9 108.3(5) . .
N3 C7 C6 115.4(5) . .
C9 C7 C6 136.2(6) . .
O3 C5 O4 122.3(6) . .
O3 C5 C4 121.8(6) . .
O4 C5 C4 115.8(6) . .
N2 C4 C2 108.0(5) . .
N2 C4 C5 114.7(6) . .
C2 C4 C5 137.3(6) . .
N5 C11 C12 113.6(6) . .
O8 C10 O7 122.3(6) . .
O8 C10 C9 116.9(6) . .
O7 C10 C9 120.8(6) . .
N2 C3 N1 112.8(6) . .
N5 C14 C13 112.5(7) . .
N6 C12 C11 110.6(7) . .
N6 C13 C14 110.2(7) . .
C12 N6 C13 111.5(6) . .
C1 O2 Zn3 114.1(4) . 2_546
C3 N1 C2 106.2(5) . .
C3 N1 Zn3 136.0(5) . 2_546
C2 N1 Zn3 117.8(4) . 2_546
O2 C1 O1 123.3(6) . .
O2 C1 C2 115.3(6) . .
O1 C1 C2 121.4(6) . .
N1 C2 C4 107.3(5) . .
N1 C2 C1 115.9(6) . .
C4 C2 C1 136.7(6) . .
H3A O3W H3B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn3 O9 1.935(5) .
Zn3 N4 1.960(5) .
Zn3 N1 1.967(5) 2_556
Zn3 O2 2.228(5) 2_556
Zn3 O8 2.252(4) .
N4 C8 1.338(8) .
N4 C9 1.374(8) .
O9 Zn2 1.936(5) 4_676
O8 C10 1.240(8) .
C9 C7 1.395(9) .
C9 C10 1.483(8) .
C8 N3 1.322(8) .
Zn2 O9 1.936(5) 4_575
Zn2 O7 1.991(4) .
Zn2 N2 1.998(5) 1_455
Zn2 O6 2.046(5) .
Zn2 O4 2.248(5) 1_455
Zn1 O1 1.967(5) .
Zn1 N3 1.988(5) .
Zn1 N5 2.046(6) .
Zn1 O3 2.064(5) .
Zn1 O5 2.179(4) .
O6 C6 1.251(7) .
O5 C6 1.245(7) .
O1 C1 1.257(7) .
N2 C3 1.320(8) .
N2 C4 1.364(7) .
N2 Zn2 1.998(5) 1_655
O7 C10 1.282(7) .
O3 C5 1.247(8) .
O4 C5 1.264(7) .
O4 Zn2 2.248(4) 1_655
N3 C7 1.353(8) .
N5 C11 1.471(8) .
N5 C14 1.491(9) .
C6 C7 1.477(9) .
C5 C4 1.486(9) .
C4 C2 1.381(9) .
C11 C12 1.488(10) .
C3 N1 1.329(8) .
C14 C13 1.507(12) .
C12 N6 1.459(10) .
C13 N6 1.474(10) .
O2 C1 1.234(8) .
O2 Zn3 2.228(5) 2_546
N1 C2 1.359(8) .
N1 Zn3 1.967(5) 2_546
C1 C2 1.493(8) .
O2W H2B 0.9073 .
O3W H3A 0.8630 .
O3W H3B 0.9009 .
